processing/output/table18.csv

AA,A_AtimicN,surfaces,surfaces_key,ab,ab_key,a,a_key,b,b_key,reaction_energy,activation_energy
Pd,46,-211,5,CH*,7,H*,1.0,C*,3,-0.447,0.68
Rh,45,-211,5,CH*,7,H*,2.0,C*,3,-0.019,0.96
Ru,44,-211,5,CH*,7,H*,3.0,C*,3,0.031,1.03
Re,75,-211,5,CH*,7,H*,4.0,C*,3,-0.363,1.22
Rh,45,-111,4,CH*,7,H*,5.0,C*,3,0.424,1.35
Pd,46,-111,4,CH*,7,H*,6.0,C*,3,0.389,1.38
Ni,28,-111,4,CH*,7,H*,7.0,C*,3,0.593,1.39
Cu,29,-211,5,CH*,7,H*,8.0,C*,3,0.744,1.61
Pt,78,-111,4,CH*,7,H*,9.0,C*,3,0.582,1.87
Pt,78,-211,5,CH*,7,H*,10.0,C*,3,0.353,1.87
Ag,47,-211,5,CH*,7,H*,11.0,C*,3,1.41,2.07
Cu,29,-111,4,CH*,7,H*,12.0,C*,3,1.426,2.21
Au,79,-211,5,CH*,7,H*,13.0,C*,3,1.413,2.35
Ag,47,-111,4,CH*,7,H*,14.0,C*,3,1.858,2.57
Au,79,-111,4,CH*,7,H*,15.0,C*,3,1.714,2.58
Mo,42,-1,1,CC*,1,C*,16.0,C*,3,-0.75,1.26
Co,27,-211,5,CCH*,2,C*,17.0,CH*,5,-0.148,1.6
Rh,45,-211,5,CCH*,2,C*,18.0,CH*,5,0.182,1.65
Ru,44,-211,5,CCH*,2,C*,19.0,CH*,5,0.032,1.88
Pt,78,-211,5,CCH*,2,C*,20.0,CH*,5,0.482,2.45
Cu,29,-211,5,CCH*,2,C*,21.0,CH*,5,1.892,2.8
Au,79,-211,5,CCH*,2,C*,22.0,CH*,5,2.912,3.81
Ag,47,-211,5,CCH*,2,C*,23.0,CH*,5,3.412,4.16
Rh,45,-211,5,CCH2*,3,C*,24.0,CH2*,6,-0.103,1.24
Ru,44,-211,5,CCH2*,3,C*,25.0,CH2*,6,0.047,1.36
Pt,78,-211,5,CCH2*,3,C*,26.0,CH2*,6,0.117,2.04
Cu,29,-211,5,CCH2*,3,C*,27.0,CH2*,6,1.517,2.37
Au,79,-211,5,CCH2*,3,C*,28.0,CH2*,6,1.917,2.9
Ag,47,-211,5,CCH2*,3,C*,29.0,CH2*,6,2.787,3.5
Ru,44,-211,5,CCH3*,4,C*,30.0,CH3*,10,-0.308,1.12
Rh,45,-211,5,CCH3*,4,C*,,CH3*,10,-0.138,1.15
Cu,29,-211,5,CCH3*,4,C*,,CH3*,10,0.762,1.59
Pt,78,-211,5,CCH3*,4,C*,,CH3*,10,0.242,1.75
Ag,47,-211,5,CCH3*,4,C*,,CH3*,10,1.472,2.02
Au,79,-211,5,CCH3*,4,C*,,CH3*,10,1.592,2.53
Mo,42,-1,1,CCO*,6,C*,,CO*,12,0.07,0.64
Mo,42,-1,1,CCHO*,5,C*,,HCO*,20,-0.72,0.83
Fe,26,-110,3,CO*,37,CO,,*,1,1.627,1.627
Fe,26,-111,4,CO*,37,CO,,*,1,4.133,4.133
Fe,26,-100,2,CO*,37,CO,,*,1,5.733,5.733
Rh,45,-211,5,CH2CH2*,9,H*,,CCH3*,4,0.00534,1.08661
Pt,78,-211,5,CH2CH2*,9,H*,,CCH3*,4,0.17734,1.58007
Cu,29,-211,5,CH2CH2*,9,H*,,CCH3*,4,1.38834,1.91665
Au,79,-211,5,CH2CH2*,9,H*,,CCH3*,4,1.95734,2.50654
Ag,47,-211,5,CH2CH2*,9,H*,,CCH3*,4,2.85434,2.53029
Rh,45,-111,4,CH2*,8,H*,,CH*,5,-0.44,0.07
Mn,25,-211,5,CH2*,8,H*,,CH*,5,-0.796,0.15
Re,75,-111,4,CH2*,8,H*,,CH*,5,-0.596,0.2
Ru,44,-111,4,CH2*,8,H*,,CH*,5,-0.469,0.22
Mn,25,-111,4,CH2*,8,H*,,CH*,5,-0.394,0.32
Ni,28,-111,4,CH2*,8,H*,,CH*,5,-0.351,0.34
Ru,44,-211,5,CH2*,8,H*,,CH*,5,-0.512,0.38
Re,75,-211,5,CH2*,8,H*,,CH*,5,-0.836,0.39
Pt,78,-111,4,CH2*,8,H*,,CH*,5,-0.332,0.59
Pd,46,-111,4,CH2*,8,H*,,CH*,5,-0.295,0.6
Pd,46,-211,5,CH2*,8,H*,,CH*,5,-0.16,0.77
Rh,45,-211,5,CH2*,8,H*,,CH*,5,-0.242,0.78
Ni,28,-211,5,CH2*,8,H*,,CH*,5,-0.35,0.79
Cu,29,-211,5,CH2*,8,H*,,CH*,5,0.421,1.05
Rh,45,-211,5,CHCH*,25,CH*,,CH*,5,-0.366,1.13
Cu,29,-111,4,CH2*,8,H*,,CH*,5,0.412,1.17
Ru,44,-211,5,CHCH*,25,CH*,,CH*,5,-0.426,1.2
Pt,78,-211,5,CH2*,8,H*,,CH*,5,-0.07,1.59
Au,79,-111,4,CH2*,8,H*,,CH*,5,0.75,1.61
Pt,78,-211,5,CHCH*,25,CH*,,CH*,5,-0.516,1.67
Ag,47,-111,4,CH2*,8,H*,,CH*,5,1.164,1.86
Ag,47,-211,5,CH2*,8,H*,,CH*,5,1.327,1.87
Cu,29,-211,5,CHCH*,25,CH*,,CH*,5,1.274,2.03
Au,79,-211,5,CH2*,8,H*,,CH*,5,1.3,2.35
Au,79,-211,5,CHCH*,25,CH*,,CH*,5,1.814,2.9
Ag,47,-211,5,CHCH*,25,CH*,,CH*,5,2.674,3.25
Mo,42,-1,1,CHCH*,25,CH*,,CH*,5,-0.5,0.76
Re,75,-211,5,CH3*,16,H*,,CH2*,6,-0.346,0.41
Rh,45,-211,5,CH3*,16,H*,,CH2*,6,-0.092,0.43
Pt,78,-211,5,CH3*,16,H*,,CH2*,6,-0.2,0.48
Rh,45,-111,4,CH3*,16,H*,,CH2*,6,0.17,0.6
Ru,44,-211,5,CH3*,16,H*,,CH2*,6,0.098,0.62
Mn,25,-211,5,CH3*,16,H*,,CH2*,6,-0.196,0.67
Ru,44,-111,4,CH3*,16,H*,,CH2*,6,0.001,0.7
Re,75,-111,4,CH3*,16,H*,,CH2*,6,-0.386,0.74
Mn,25,-111,4,CH3*,16,H*,,CH2*,6,-0.154,0.74
Pd,46,-211,5,CH3*,16,H*,,CH2*,6,0.04,0.74
Ni,28,-111,4,CH3*,16,H*,,CH2*,6,0.119,0.8
Pt,78,-111,4,CH3*,16,H*,,CH2*,6,0.308,0.98
Ni,28,-211,5,CH3*,16,H*,,CH2*,6,0.325,1.02
Pd,46,-111,4,CH3*,16,H*,,CH2*,6,0.325,1.03
Ru,44,-211,5,CH2CH2*,9,CH2*,,CH2*,6,0.194,1.06
Rh,45,-211,5,CH2CH2*,9,CH2*,,CH2*,6,0.03634,1.06234
Ru,44,-211,5,CHCH2*,26,CH*,,CH2*,6,-0.411,1.45
Cu,29,-211,5,CH3*,16,H*,,CH2*,6,1.191,1.53
Cu,29,-111,4,CH3*,16,H*,,CH2*,6,0.962,1.57
Pt,78,-211,5,CH2CH2*,9,CH2*,,CH2*,6,-0.06366,1.57234
Pt,78,-211,5,CHCH2*,26,CH*,,CH2*,6,0.009,1.643
Rh,45,-211,5,CHCH2*,26,CH*,,CH2*,6,-0.081,1.67
Au,79,-211,5,CH3*,16,H*,,CH2*,6,1.23,1.71
Au,79,-111,4,CH3*,16,H*,,CH2*,6,1.47,2.1
Ag,47,-211,5,CH3*,16,H*,,CH2*,6,1.757,2.13
Cu,29,-211,5,CH2CH2*,9,CH2*,,CH2*,6,2.17634,2.16234
Ag,47,-111,4,CH3*,16,H*,,CH2*,6,1.684,2.39
Au,79,-211,5,CH2CH2*,9,CH2*,,CH2*,6,2.06634,2.54234
Cu,29,-211,5,CHCH2*,26,CH*,,CH2*,6,1.929,2.8
Ag,47,-211,5,CH2CH2*,9,CH2*,,CH2*,6,3.34634,3.35234
Au,79,-211,5,CHCH2*,26,CH*,,CH2*,6,2.379,3.61
Ag,47,-211,5,CHCH2*,26,CH*,,CH2*,6,3.329,3.98
Mo,42,-1,1,CH2CH2*,9,CH2*,,CH2*,6,0.07,0.96
Rh,45,-211,5,CH2CH3*,10,H*,,CH2CH2*,7,-0.26608,0.35294
Pt,78,-211,5,CH2CH3*,10,H*,,CH2CH2*,7,-0.13408,0.76984
Cu,29,-211,5,CH2CH3*,10,H*,,CH2CH2*,7,0.29692,0.88716
Ag,47,-211,5,CH2CH3*,10,H*,,CH2CH2*,7,0.37292,1.10063
Au,79,-211,5,CH2CH3*,10,H*,,CH2CH2*,7,0.55592,1.43073
Rh,45,-211,5,CH3CH3,19,H*,,CH2CH3*,8,-0.03023,0.68087
Pt,78,-211,5,CH3CH3,19,H*,,CH2CH3*,8,-0.07823,0.68176
Ru,44,-211,5,CH3CH2CH3,17,CH3*,,CH2CH3*,8,-0.439,1.709
Cu,29,-211,5,CH3CH3,19,H*,,CH2CH3*,8,1.05277,1.72461
Au,79,-211,5,CH3CH3,19,H*,,CH2CH3*,8,1.24177,1.78931
Rh,45,-211,5,CH3CH2CH3,17,CH3*,,CH2CH3*,8,0.05775,2.029
Ag,47,-211,5,CH3CH3,19,H*,,CH2CH3*,8,1.77877,2.24261
Pt,78,-211,5,CH3CH2CH3,17,CH3*,,CH2CH3*,8,0.11775,2.799
Cu,29,-211,5,CH3CH2CH3,17,CH3*,,CH2CH3*,8,1.31775,2.999
Ag,47,-211,5,CH3CH2CH3,17,CH3*,,CH2CH3*,8,2.12775,3.539
Au,79,-211,5,CH3CH2CH3,17,CH3*,,CH2CH3*,8,1.47775,3.979
Re,75,-211,5,CH4,24,H*,,CH3*,10,-0.816,0.49
Ru,44,-211,5,CH4,24,H*,,CH3*,10,-0.472,0.52
Rh,45,-211,5,CH4,24,H*,,CH3*,10,-0.132,0.66
Mn,25,-211,5,CH4,24,H*,,CH3*,10,-0.646,0.68
Pt,78,-211,5,CH4,24,H*,,CH3*,10,-0.04,0.73
Pd,46,-211,5,CH4,24,H*,,CH3*,10,0.34,0.83
Ru,44,-211,5,CHCH3*,27,CH*,,CH3*,10,-0.816,0.97
Re,75,-211,5,CH3CH3,19,CH3*,,CH3*,10,-1.05598,1.01002
Ru,44,-111,4,CH4,24,H*,,CH3*,10,0.291,1.06
Pt,78,-111,4,CH4,24,H*,,CH3*,10,0.198,1.06
Rh,45,-111,4,CH4,24,H*,,CH3*,10,0.52,1.08
Mn,25,-111,4,CH4,24,H*,,CH3*,10,-0.504,1.09
Pd,46,-111,4,CH4,24,H*,,CH3*,10,0.525,1.13
Ni,28,-211,5,CH4,24,H*,,CH3*,10,-0.035,1.13
Rh,45,-211,5,CH2CH3*,10,CH2*,,CH3*,10,-0.13775,1.13325
Re,75,-111,4,CH4,24,H*,,CH3*,10,-0.026,1.25
Ni,28,-111,4,CH4,24,H*,,CH3*,10,0.539,1.27
Ru,44,-211,5,CH2CH3*,10,CH2*,,CH3*,10,-0.311,1.27
Mn,25,-211,5,CH3CH3,19,CH3*,,CH3*,10,-0.75598,1.29202
Co,27,-211,5,CH3CH3,19,CH3*,,CH3*,10,-0.71598,1.32902
Pt,78,-211,5,CH2CH3*,10,CH2*,,CH3*,10,0.00225,1.42325
Ir,77,-211,5,CH3CH3,19,CH3*,,CH3*,10,-0.57798,1.45902
Rh,45,-211,5,CHCH3*,27,CH*,,CH3*,10,-0.116,1.57
Cu,29,-211,5,CHCH3*,27,CH*,,CH3*,10,0.694,1.59
Ru,44,-211,5,CH3CH3,19,CH3*,,CH3*,10,-0.67598,1.62002
Cu,29,-211,5,CH4,24,H*,,CH3*,10,0.911,1.7
Au,79,-211,5,CH4,24,H*,,CH3*,10,1.2,1.83
Rh,45,-211,5,CH3CH3,19,CH3*,,CH3*,10,-0.07598,1.92002
Cu,29,-111,4,CH4,24,H*,,CH3*,10,1.212,1.94
Cu,29,-211,5,CH2CH3*,10,CH2*,,CH3*,10,1.28225,1.98125
Ni,28,-211,5,CH3CH3,19,CH3*,,CH3*,10,-0.01598,1.98702
Pt,78,-211,5,CHCH3*,27,CH*,,CH3*,10,0.294,2.07
Au,79,-211,5,CH2CH3*,10,CH2*,,CH3*,10,1.39225,2.11325
Au,79,-111,4,CH4,24,H*,,CH3*,10,1.52,2.23
Ag,47,-211,5,CH4,24,H*,,CH3*,10,1.667,2.23
Ag,47,-211,5,CHCH3*,27,CH*,,CH3*,10,1.674,2.27
Ag,47,-211,5,CH2CH3*,10,CH2*,,CH3*,10,1.96225,2.33325
Ag,47,-111,4,CH4,24,H*,,CH3*,10,1.844,2.49
Au,79,-211,5,CHCH3*,27,CH*,,CH3*,10,1.534,2.5
Pt,78,-211,5,CH3CH3,19,CH3*,,CH3*,10,0.12402,2.59002
Pd,46,-211,5,CH3CH3,19,CH3*,,CH3*,10,0.78402,2.73902
Cu,29,-211,5,CH3CH3,19,CH3*,,CH3*,10,1.14402,2.95002
Au,79,-211,5,CH3CH3,19,CH3*,,CH3*,10,1.40402,3.61002
Ag,47,-211,5,CH3CH3,19,CH3*,,CH3*,10,1.98402,3.73002
Mo,42,-1,1,CH3CH3*,20,CH3*,,CH3*,10,0.38,1.48
Ru,44,-211,5,CO2,38,O*,,CO*,12,-1.477,-0.009
Ru,44,-111,4,CO2,38,O*,,CO*,12,-1.13,0.17
Rh,45,-211,5,CO2,38,O*,,CO*,12,-1.007,0.199
Co,27,-211,5,CO2,38,O*,,CO*,12,-1.107,0.372
Ni,28,-211,5,CO2,38,O*,,CO*,12,-0.927,0.408
Cu,29,-211,5,COH*,41,H*,,CO*,12,-1.38782,0.73658
Rh,45,-111,4,CO2,38,O*,,CO*,12,-0.47,0.74
Ni,28,-111,4,CO2,38,O*,,CO*,12,-0.38,0.89
Pt,78,-211,5,CO2,38,O*,,CO*,12,0.073,1.168
Cu,29,-211,5,CO2,38,O*,,CO*,12,0.853,1.558
Pd,46,-211,5,CO2,38,O*,,CO*,12,0.443,1.632
Pt,78,-111,4,CO2,38,O*,,CO*,12,0.96,1.68
Cu,29,-111,4,CO2,38,O*,,CO*,12,1.29,1.82
Pd,46,-111,4,CO2,38,O*,,CO*,12,0.74,1.84
Ag,47,-111,4,CO2,38,O*,,CO*,12,2.68,2.69
Ag,47,-211,5,CO2,38,O*,,CO*,12,2.623,2.739
Au,79,-211,5,CO2,38,O*,,CO*,12,2.823,3.088
Au,79,-111,4,CO2,38,O*,,CO*,12,3.29,3.38
Mo,42,-1,1,CHCO*,29,CH*,,CO*,12,0.1,0.75
Ag,47,-211,5,COOH*,42,H*,,CO2,13,-0.16,1.32
Cu,29,-211,5,COOH*,42,H*,,CO2,13,-0.12,1.32
Pd,46,-211,5,COOH*,42,H*,,CO2,13,0.11,0.74
Pt,78,-211,5,COOH*,42,H*,,CO2,13,0.41,1.0
Rh,45,-211,5,COOH*,42,H*,,CO2,13,0.54,1.01
Cu,29,-111,4,COOH*,42,H*,,CO2,13,-0.33,1.14
Pd,46,-111,4,COOH*,42,H*,,CO2,13,-0.22,0.72
Pt,78,-111,4,COOH*,42,H*,,CO2,13,0.13,0.77
Zn,30,-1,0,CH2O*,14,HCO*,,H*,16,0.12,0.13
Zn,30,-1,0,CH3O*,21,CH2O*,,H*,16,0.74,1.74
Zn,30,-1,0,CH3OH*,23,CH3O*,,H*,16,-1.06,0.16
Zn,30,-1,0,CH2OO*,15,HCOO*,,H*,16,-0.64,0.02
Cu,29,-211,5,CH3OH,22,H*,,H2COH*,18,0.82448,1.643
Rh,45,-211,5,CH3OH,22,H*,,H3CO*,19,-0.64978,0.59597
Pt,78,-211,5,CH3OH,22,H*,,H3CO*,19,-0.25706,0.87272
Pd,46,-211,5,CH3OH,22,H*,,H3CO*,19,0.12029,1.16477
Cu,29,-211,5,CH3OH,22,H*,,H3CO*,19,-0.03297,1.30059
Ag,47,-211,5,CH3OH,22,H*,,H3CO*,19,0.95285,1.73317
Mo,42,-1,1,CHCHO*,28,CH*,,HCO*,20,-0.1,0.79
Rh,45,-211,5,CN*,33,C*,,N*,23,0.115,1.88
Rh,45,-211,5,CH2N*,11,CH2*,,N*,23,-0.178,1.95
Pt,78,-211,5,CH2N*,11,CH2*,,N*,23,0.632,2.78
Pt,78,-211,5,CN*,33,C*,,N*,23,1.025,2.89
Cu,29,-211,5,CH2N*,11,CH2*,,N*,23,2.122,3.1
Cu,29,-211,5,CN*,33,C*,,N*,23,2.735,4.04
Ag,47,-211,5,CH2N*,11,CH2*,,N*,23,3.582,4.34
Ag,47,-211,5,CN*,33,C*,,N*,23,5.335,6.3
Rh,45,-211,5,CNH*,34,C*,,NH*,24,0.16,1.5
Rh,45,-211,5,CHNH*,30,CH*,,NH*,24,-0.658,1.54
Rh,45,-211,5,CH2NH*,12,CH2*,,NH*,24,0.017,1.91
Pt,78,-211,5,CH2NH*,12,CH2*,,NH*,24,0.307,1.96
Cu,29,-211,5,CH2NH*,12,CH2*,,NH*,24,1.327,2.12
Cu,29,-211,5,CHNH*,30,CH*,,NH*,24,0.832,2.63
Pt,78,-211,5,CHNH*,30,CH*,,NH*,24,0.062,2.74
Cu,29,-211,5,CNH*,34,C*,,NH*,24,1.41,2.78
Pt,78,-211,5,CNH*,34,C*,,NH*,24,1.16,2.95
Ag,47,-211,5,CH2NH*,12,CH2*,,NH*,24,2.877,3.48
Ag,47,-211,5,CHNH*,30,CH*,,NH*,24,2.742,3.81
Ag,47,-211,5,CNH*,34,C*,,NH*,24,3.64,4.85
Rh,45,-211,5,CNH2*,35,C*,,NH2*,25,-0.365,1.2
Rh,45,-211,5,CHNH2*,31,CH*,,NH2*,25,-0.803,1.45
Cu,29,-211,5,CNH2*,35,C*,,NH2*,25,0.255,1.9
Pt,78,-211,5,CHNH2*,31,CH*,,NH2*,25,-0.213,1.98
Cu,29,-211,5,CHNH2*,31,CH*,,NH2*,25,0.147,1.98
Pt,78,-211,5,CNH2*,35,C*,,NH2*,25,0.465,2.62
Ag,47,-211,5,CHNH2*,31,CH*,,NH2*,25,1.417,2.67
Ag,47,-211,5,CNH2*,35,C*,,NH2*,25,1.655,2.82
Re,75,-211,5,CO,36,C*,,O*,26,-4.057,-1.727
Re,75,-211,5,CH2O,13,CH2*,,O*,26,-3.67,-1.502
Fe,26,-211,5,CO,36,C*,,O*,26,-2.357,-0.437
Ru,44,-211,5,CO,36,C*,,O*,26,-1.767,-0.137
Ir,77,-211,5,CH2O,13,CH2*,,O*,26,-2.061,-0.102
Rh,45,-211,5,CO,36,C*,,O*,26,-1.177,0.093
Ru,44,-211,5,CH2O,13,CH2*,,O*,26,-1.79,0.133
Ir,77,-211,5,CO,36,C*,,O*,26,-1.287,0.173
Co,27,-211,5,CH2O,13,CH2*,,O*,26,-1.74,0.177
Co,27,-211,5,CO,36,C*,,O*,26,-1.387,0.253
Re,75,-211,5,CO*,37,C*,,O*,26,-1.87,0.46
Ni,28,-211,5,CO,36,C*,,O*,26,-1.207,0.493
Ni,28,-211,5,CH2O,13,CH2*,,O*,26,-1.06,0.768
Rh,45,-211,5,CH2O,13,CH2*,,O*,26,-1.34,0.77
Fe,26,-211,5,CO*,37,C*,,O*,26,-0.83,1.09
Pt,78,-211,5,CO,36,C*,,O*,26,0.423,1.173
Pt,78,-211,5,CH2O,13,CH2*,,O*,26,-0.3,1.3
Pd,46,-211,5,CO,36,C*,,O*,26,0.213,1.693
Co,27,-211,5,CO*,37,C*,,O*,26,0.15,1.79
Ru,44,-211,5,CO*,37,C*,,O*,26,0.19,1.82
Rh,45,-211,5,CO*,37,C*,,O*,26,0.69,1.96
Ni,28,-211,5,CO*,37,C*,,O*,26,0.48,2.18
Cu,29,-211,5,CO,36,C*,,O*,26,1.493,2.329
Pd,46,-211,5,CH2O,13,CH2*,,O*,26,0.48,2.34
Cu,29,-211,5,CH2O,13,CH2*,,O*,26,0.77,2.38
Ir,77,-211,5,CO*,37,C*,,O*,26,0.98,2.44
Cu,29,-211,5,CO*,37,C*,,O*,26,2.15,2.986
Pt,78,-211,5,CO*,37,C*,,O*,26,2.25,3.0
Pd,46,-211,5,CO*,37,C*,,O*,26,1.93,3.41
Ag,47,-211,5,CH2O,13,CH2*,,O*,26,2.6,3.72
Au,79,-211,5,CH2O,13,CH2*,,O*,26,2.46,3.831
Ag,47,-211,5,CO,36,C*,,O*,26,4.223,5.133
Ag,47,-211,5,CO*,37,C*,,O*,26,4.29,5.2
Au,79,-211,5,CO,36,C*,,O*,26,4.413,5.243
Au,79,-211,5,CO*,37,C*,,O*,26,4.78,5.61
Mo,42,-1,1,CH3O*,21,CH3*,,O*,26,-1.61,0.5
Mo,42,-1,1,CHO*,32,CH*,,O*,26,-1.73,0.68
Mo,42,-1,1,CH2O*,14,CH2*,,O*,26,-1.74,0.87
Mo,42,-1,1,CO*,37,C*,,O*,26,-0.87,1.44
Zn,30,-1,0,CO2*,39,CO*,,O*,26,-0.5,0.44
Zn,30,-1,0,CO3*,40,CO2,,O*,26,0.56,0.65
Ag,47,-211,5,COOH*,42,CO*,,OH*,27,0.43,0.71
Cu,29,-211,5,COOH*,42,CO*,,OH*,27,-0.13,0.41
Pd,46,-211,5,COOH*,42,CO*,,OH*,27,-0.17,0.99
Pt,78,-211,5,COOH*,42,CO*,,OH*,27,-0.18,1.18
Rh,45,-211,5,COOH*,42,CO*,,OH*,27,-0.75,0.81
Cu,29,-111,4,COOH*,42,CO*,,OH*,27,-0.04,0.47
Pd,46,-111,4,COOH*,42,CO*,,OH*,27,-0.15,0.86
Pt,78,-111,4,COOH*,42,CO*,,OH*,27,0.46,1.02
Zn,30,-211,5,H*,43,hfH2,,*,1,-0.26,-0.26
Pt,78,-100,2,H*2,44,H*1,,*2,2,-0.1,0.05
Pt,78,-111,4,H*2,44,H*1,,*2,2,-0.25,0.14
Pd,46,-100,2,H*2,44,H*1,,*2,2,-0.07,0.15
Pd,46,-111,4,H*2,44,H*1,,*2,2,-0.15,0.15
Mo,42,-100,2,H*2,44,H*1,,*2,2,-0.13,0.17
Ni,28,-111,4,H*2,44,H*1,,*2,2,-0.29,0.23
Ag,47,-111,4,H*2,44,H*1,,*2,2,0.12,0.24
Fe,26,-110,3,H*2,44,H*1,,*2,2,0.14,0.24
Fe,26,-100,2,H*2,44,H*1,,*2,2,-0.22,0.28
V(,23,-100,2,H*2,44,H*1,,*2,2,-0.14,0.29
Ag,47,-100,2,H*2,44,H*1,,*2,2,0.03,0.31
Au,79,-100,2,H*2,44,H*1,,*2,2,-0.09,0.31
Mo,42,-110,3,H*2,44,H*1,,*2,2,0.0,0.35
W(,74,-110,3,H*2,44,H*1,,*2,2,-0.09,0.36
Au,79,-111,4,H*2,44,H*1,,*2,2,-0.1,0.37
Ir,77,-100,2,H*2,44,H*1,,*2,2,0.15,0.41
Rh,45,-100,2,H*2,44,H*1,,*2,2,0.1,0.42
Cu,29,-100,2,H*2,44,H*1,,*2,2,0.21,0.43
Ta,73,-100,2,H*2,44,H*1,,*2,2,-0.04,0.44
V(,23,-110,3,H*2,44,H*1,,*2,2,0.28,0.44
Cu,29,-111,4,H*2,44,H*1,,*2,2,-0.2,0.46
Ni,28,-100,2,H*2,44,H*1,,*2,2,0.11,0.49
Ta,73,-110,3,H*2,44,H*1,,*2,2,0.35,0.5
W(,74,-100,2,H*2,44,H*1,,*2,2,-0.83,0.51
Rh,45,-111,4,H*2,44,H*1,,*2,2,-0.12,0.52
Ir,77,-111,4,H*2,44,H*1,,*2,2,0.08,0.52
Co,27,-1,0,H*2,44,H*1,,*2,2,0.07,0.59
Re,75,-1,0,H*2,44,H*1,,*2,2,0.3,0.62
Ru,44,-1,0,H*2,44,H*1,,*2,2,-0.03,0.67
Os,76,-1,0,H*2,44,H*1,,*2,2,0.78,1.0
Rh,45,-211,5,HCO*,53,H*,,CO*,12,-1.16342,-0.00361
Pt,78,-211,5,HCO*,53,H*,,CO*,12,-1.18766,0.06213
Pd,46,-211,5,HCO*,53,H*,,CO*,12,-0.93555,0.12419
Cu,29,-211,5,HCO*,53,H*,,CO*,12,-0.56893,0.35397
Au,79,-211,5,HCO*,53,H*,,CO*,12,-0.16232,0.41764
Ag,47,-211,5,HCO*,53,H*,,CO*,12,-0.00057,0.48163
Ag,47,-211,5,HCOO*,55,H*,,CO2,13,0.86,1.45
Cu,29,-211,5,HCOO*,55,H*,,CO2,13,0.88,1.32
Pd,46,-211,5,HCOO*,55,H*,,CO2,13,0.23,1.0
Pt,78,-211,5,HCOO*,55,H*,,CO2,13,0.18,1.02
Rh,45,-211,5,HCOO*,55,H*,,CO2,13,0.95,1.45
Cu,29,-111,4,HCOO*,55,H*,,CO2,13,0.54,1.13
Pd,46,-111,4,HCOO*,55,H*,,CO2,13,-0.35,0.92
Pt,78,-111,4,HCOO*,55,H*,,CO2,13,-0.31,1.09
Cu,29,-211,5,HCOH*,54,H*,,COH*,14,0.6293,1.362
Ag,47,-211,5,HCOOH,56,H*,,COOH*,15,0.76,1.22
Cu,29,-211,5,HCOOH,56,H*,,COOH*,15,-0.17,0.59
Pd,46,-211,5,HCOOH,56,H*,,COOH*,15,-0.83,-0.05
Pt,78,-211,5,HCOOH,56,H*,,COOH*,15,-1.52,-0.26
Rh,45,-211,5,HCOOH,56,H*,,COOH*,15,-1.45,-0.29
Cu,29,-111,4,HCOOH,56,H*,,COOH*,15,0.37,1.06
Pd,46,-111,4,HCOOH,56,H*,,COOH*,15,-0.71,0.14
Pt,78,-111,4,HCOOH,56,H*,,COOH*,15,-0.84,0.22
Rh,45,-111,4,H2,45,H*,,H*,16,-0.66,0.25
Ag,47,-111,4,H2,45,H*,,H*,16,0.46,1.0
Ru,44,-1,0,H2,45,H*,,H*,16,-1.1,-1.1
Ru,44,-1,0,H2,45,H*,,H*,16,-1.04,-1.04
Pt,78,-211,5,H2,45,H*,,H*,16,-1.0,0.09
Pd,46,-111,4,H2,45,H*,,H*,16,-0.79,0.12
Pt,78,-111,4,H2,45,H*,,H*,16,-0.704,0.19
Cu,29,-111,4,H2,45,H*,,H*,16,-0.15,0.63
Cu,29,-211,5,H2,45,H*,,H*,16,-0.118,0.68
Cu,29,-111,4,H2,45,H*,,H*,16,-0.176,0.78
Au,79,-211,5,H2,45,H*,,H*,16,0.2,0.98
Ag,47,-211,5,H2,45,H*,,H*,16,0.554,0.99
Au,79,-111,4,H2,45,H*,,H*,16,0.34,1.15
Zn,30,-1,0,H2,45,H*,,H*,16,-0.71,0.26
Zn,30,-1,0,HCO*,53,CO*,,H*,16,0.25,0.41
Zn,30,-1,0,HCOO*,55,CO2*,,H*,16,0.86,0.97
Pt,78,-211,5,H3CO*,50,H*,,H2CO*,17,-0.30927,0.61268
Rh,45,-211,5,H3CO*,50,H*,,H2CO*,17,-0.04646,0.67499
Pd,46,-211,5,H3CO*,50,H*,,H2CO*,17,-0.14124,0.68363
Ag,47,-211,5,H3CO*,50,H*,,H2CO*,17,0.82238,1.18091
Cu,29,-211,5,H3CO*,50,H*,,H2CO*,17,0.88521,1.21781
Cu,29,-211,5,H2COH*,47,H*,,H2CO*,17,0.02776,1.2198
Pt,78,-211,5,H2CO*,46,H*,,HCO*,20,-0.52383,0.35519
Rh,45,-211,5,H2CO*,46,H*,,HCO*,20,-0.04926,0.41239
Pd,46,-211,5,H2CO*,46,H*,,HCO*,20,-0.42032,0.55559
Cu,29,-211,5,H2CO*,46,H*,,HCO*,20,0.27833,0.84854
Cu,29,-211,5,HCOH*,54,H*,,HCO*,20,-0.18959,1.0631
Ag,47,-211,5,H2CO*,46,H*,,HCO*,20,1.12588,1.33812
Cu,29,-211,5,H2COH*,47,H*,,HCOH*,21,0.49568,0.916
Ag,47,-211,5,HCOOH,56,H*,,HCOO*,22,-0.27,0.29
Cu,29,-211,5,HCOOH,56,H*,,HCOO*,22,-1.15,0.16
Pd,46,-211,5,HCOOH,56,H*,,HCOO*,22,-0.97,0.15
Pt,78,-211,5,HCOOH,56,H*,,HCOO*,22,-1.3,0.02
Rh,45,-211,5,HCOOH,56,H*,,HCOO*,22,-1.86,-1.14
Cu,29,-111,4,HCOOH,56,H*,,HCOO*,22,-0.49,0.44
Pd,46,-111,4,HCOOH,56,H*,,HCOO*,22,-0.58,0.22
Pt,78,-111,4,HCOOH,56,H*,,HCOO*,22,-0.4,0.3
Re,75,-211,5,HCN,51,CH*,,N*,23,-4.24,-2.46
Ru,44,-211,5,HCN,51,CH*,,N*,23,-2.26,-0.896
Rh,45,-211,5,HCN,51,CH*,,N*,23,-1.71,-0.462
Co,27,-211,5,HCN,51,CH*,,N*,23,-1.39,-0.209
Ni,28,-211,5,HCN,51,CH*,,N*,23,-1.195,-0.055
Pt,78,-211,5,HCN,51,CH*,,N*,23,-0.49,0.502
Pd,46,-211,5,HCN,51,CH*,,N*,23,0.12,0.984
Rh,45,-211,5,HCN*,52,CH*,,N*,23,-0.203,1.045
Pt,78,-211,5,HCN*,52,CH*,,N*,23,0.637,1.629
Cu,29,-211,5,HCN,51,CH*,,N*,23,1.67,2.208
Cu,29,-211,5,HCN*,52,CH*,,N*,23,1.847,2.385
Au,79,-211,5,HCN,51,CH*,,N*,23,4.02,4.065
Ag,47,-211,5,HCN,51,CH*,,N*,23,4.36,4.334
Ag,47,-211,5,HCN*,52,CH*,,N*,23,4.377,4.351
Zn,30,-1,0,HCOO*,55,HCO*,,O*,26,-1.11,0.25
Mn,25,-211,5,H2O,48,H*,,OH*,27,-1.943,-0.25
Fe,26,-211,5,H2O,48,H*,,OH*,27,-1.716,-0.15
Ru,44,-211,5,H2O,48,H*,,OH*,27,-1.22,-0.005
Ir,77,-211,5,H2O,48,H*,,OH*,27,-1.058,0.242
Mn,25,-211,5,H2O*,49,H*,,OH*,27,-1.434,0.259
Ni,28,-211,5,H2O,48,H*,,OH*,27,-0.921,0.349
Fe,26,-211,5,H2O*,49,H*,,OH*,27,-1.201,0.365
Rh,45,-211,5,H2O,48,H*,,OH*,27,-0.857,0.487
Re,75,-111,4,H2O,48,H*,,OH*,27,-0.875,0.515
Ir,77,-211,5,H2O*,49,H*,,OH*,27,-0.777,0.523
Mn,25,-111,4,H2O,48,H*,,OH*,27,-1.506,0.552
Ru,44,-211,5,H2O*,49,H*,,OH*,27,-0.651,0.564
Fe,26,-111,4,H2O,48,H*,,OH*,27,-0.693,0.651
Mn,25,-111,4,H2O*,49,H*,,OH*,27,-1.395,0.663
Ni,28,-211,5,H2O*,49,H*,,OH*,27,-0.6,0.67
Ir,77,-111,4,H2O,48,H*,,OH*,27,0.262,0.679
Re,75,-111,4,H2O*,49,H*,,OH*,27,-0.71,0.68
Pt,78,-211,5,H2O,48,H*,,OH*,27,-0.138,0.719
Ru,44,-111,4,H2O,48,H*,,OH*,27,-0.25,0.739
Fe,26,-111,4,H2O*,49,H*,,OH*,27,-0.601,0.743
Ir,77,-111,4,H2O*,49,H*,,OH*,27,0.353,0.77
Rh,45,-211,5,H2O*,49,H*,,OH*,27,-0.57234,0.77166
Cu,29,-211,5,H2O,48,H*,,OH*,27,-0.097,0.798
Pd,46,-211,5,H2O,48,H*,,OH*,27,-0.107,0.823
Rh,45,-111,4,H2O,48,H*,,OH*,27,0.111,0.845
Pt,78,-111,4,H2O,48,H*,,OH*,27,0.605,0.849
Pt,78,-211,5,H2O*,49,H*,,OH*,27,0.00072,0.85772
Pt,78,-111,4,H2O*,49,H*,,OH*,27,0.656,0.9
Ni,28,-111,4,H2O,48,H*,,OH*,27,-0.193,0.909
Ru,44,-111,4,H2O*,49,H*,,OH*,27,-0.043,0.946
Rh,45,-111,4,H2O*,49,H*,,OH*,27,0.216,0.95
Ni,28,-111,4,H2O*,49,H*,,OH*,27,-0.147,0.955
Cu,29,-211,5,H2O*,49,H*,,OH*,27,0.087,0.982
Pd,46,-211,5,H2O*,49,H*,,OH*,27,0.06828,0.99828
Pd,46,-111,4,H2O,48,H*,,OH*,27,0.542,1.182
Pd,46,-111,4,H2O*,49,H*,,OH*,27,0.623,1.263
Cu,29,-111,4,H2O,48,H*,,OH*,27,0.215,1.303
Cu,29,-111,4,H2O*,49,H*,,OH*,27,0.256,1.344
Ag,47,-211,5,H2O,48,H*,,OH*,27,0.769,1.389
Ag,47,-211,5,H2O*,49,H*,,OH*,27,0.889,1.509
Ag,47,-111,4,H2O,48,H*,,OH*,27,0.914,1.783
Au,79,-211,5,H2O,48,H*,,OH*,27,1.039,1.82
Ag,47,-111,4,H2O*,49,H*,,OH*,27,0.955,1.824
Au,79,-211,5,H2O*,49,H*,,OH*,27,1.1,1.881
Au,79,-111,4,H2O,48,H*,,OH*,27,1.558,1.997
Au,79,-111,4,H2O*,49,H*,,OH*,27,1.584,2.023
Ru,44,-1,0,NH3*,62,NH3,,*,1,0.42,0.42
Ru,44,-1,0,NH3*,62,NH3,,*,1,0.86,0.86
Re,75,-211,5,N2,58,N*,,N*,23,-3.89,-1.0
Re,75,-110,3,N2,58,N*,,N*,23,-2.53,-0.76
Re,75,-311,6,N2,58,N*,,N*,23,-3.47,-0.67
Re,75,-532,7,N2,58,N*,,N*,23,-3.77,-0.54
Re,75,-111,4,N2,58,N*,,N*,23,-2.77,0.31
Ru,44,-1,0,N2,58,N*,,N*,23,-0.82,0.4
Ru,44,-1,0,N2,58,N*,,N*,23,-0.8,0.4
Re,75,-211,5,NH*,59,H*,,N*,23,-0.566,0.67
Ru,44,-211,5,N2,58,N*,,N*,23,-1.23,0.8
Ru,44,-110,3,N2,58,N*,,N*,23,-0.15,0.85
Ru,44,-311,6,N2,58,N*,,N*,23,-0.79,0.97
Ru,44,-532,7,N2,58,N*,,N*,23,-1.27,0.99
Rh,45,-211,5,N2,58,N*,,N*,23,-0.73,1.03
Ru,44,-1,0,NH*,59,H*,,N*,23,0.0,1.1
Rh,45,-532,7,N2,58,N*,,N*,23,-0.95,1.14
Re,75,-111,4,NH*,59,H*,,N*,23,-0.496,1.2
Rh,45,-110,3,N2,58,N*,,N*,23,-0.17,1.23
Co,27,-110,3,N2,58,N*,,N*,23,0.05,1.26
Ru,44,-1,0,NH*,59,H*,,N*,23,0.08,1.28
Rh,45,-311,6,N2,58,N*,,N*,23,-0.43,1.29
Ni,28,-110,3,N2,58,N*,,N*,23,0.03,1.33
Rh,45,-211,5,NH*,59,H*,,N*,23,-0.142,1.35
Co,27,-211,5,N2,58,N*,,N*,23,-0.39,1.35
Co,27,-532,7,N2,58,N*,,N*,23,-0.45,1.41
Ni,28,-111,4,NH*,59,H*,,N*,23,0.399,1.44
Ru,44,-211,5,NH*,59,H*,,N*,23,-0.162,1.44
Pd,46,-111,4,NH*,59,H*,,N*,23,0.365,1.45
Ni,28,-211,5,N2,58,N*,,N*,23,-0.11,1.46
Co,27,-311,6,N2,58,N*,,N*,23,-0.35,1.48
Ni,28,-211,5,NH*,59,H*,,N*,23,0.295,1.5
Ni,28,-532,7,N2,58,N*,,N*,23,-0.07,1.5
Ru,44,-111,4,N2,58,N*,,N*,23,-1.07,1.54
Pd,46,-211,5,NH*,59,H*,,N*,23,0.24,1.54
Ni,28,-311,6,N2,58,N*,,N*,23,-0.03,1.56
Pt,78,-211,5,NH*,59,H*,,N*,23,0.2,1.67
Ru,44,-1,0,N2,58,N*,,N*,23,-0.58,1.9
Co,27,-111,4,N2,58,N*,,N*,23,-0.09,2.02
Rh,45,-111,4,N2,58,N*,,N*,23,-0.25,2.15
Ni,28,-111,4,N2,58,N*,,N*,23,0.31,2.16
Cu,29,-111,4,NH*,59,H*,,N*,23,1.432,2.28
Au,79,-111,4,NH*,59,H*,,N*,23,1.67,2.36
Pt,78,-110,3,N2,58,N*,,N*,23,1.65,2.44
Cu,29,-211,5,NH*,59,H*,,N*,23,1.081,2.47
Pt,78,-311,6,N2,58,N*,,N*,23,1.45,2.52
Pt,78,-532,7,N2,58,N*,,N*,23,1.23,2.52
Pt,78,-211,5,N2,58,N*,,N*,23,1.35,2.55
Au,79,-211,5,NH*,59,H*,,N*,23,1.66,2.59
Ag,47,-111,4,NH*,59,H*,,N*,23,2.004,2.75
Ag,47,-211,5,NH*,59,H*,,N*,23,1.737,2.95
Pd,46,-532,7,N2,58,N*,,N*,23,1.59,2.95
Pd,46,-110,3,N2,58,N*,,N*,23,1.57,3.01
Pd,46,-211,5,N2,58,N*,,N*,23,1.81,3.04
Pd,46,-311,6,N2,58,N*,,N*,23,1.97,3.04
Pt,78,-111,4,N2,58,N*,,N*,23,1.45,3.9
Pd,46,-111,4,N2,58,N*,,N*,23,1.99,3.92
Cu,29,-311,6,N2,58,N*,,N*,23,2.65,4.0
Pt,78,-111,4,NH*,59,H*,,N*,23,0.498,4.1
Cu,29,-211,5,N2,58,N*,,N*,23,2.65,4.14
Cu,29,-532,7,N2,58,N*,,N*,23,2.61,4.17
Cu,29,-110,3,N2,58,N*,,N*,23,2.83,4.39
Cu,29,-111,4,N2,58,N*,,N*,23,3.43,4.82
Au,79,-211,5,N2,58,N*,,N*,23,5.89,6.526
Ag,47,-532,7,N2,58,N*,,N*,23,5.59,6.58
Ag,47,-311,6,N2,58,N*,,N*,23,5.63,6.58
Ag,47,-211,5,N2,58,N*,,N*,23,5.59,6.6
Au,79,-532,7,N2,58,N*,,N*,23,5.59,6.67
Au,79,-111,4,N2,58,N*,,N*,23,5.71,6.82
Ag,47,-110,3,N2,58,N*,,N*,23,6.05,6.91
Au,79,-311,6,N2,58,N*,,N*,23,5.97,6.96
Ag,47,-111,4,N2,58,N*,,N*,23,5.99,7.0
Au,79,-110,3,N2,58,N*,,N*,23,6.77,7.635
Fe,26,-211,5,N2,58,N*,,N*,23,-2.4,-0.26
Ru,44,-1,0,N2,58,N*,,N*,23,-0.92,0.61
Rh,45,-211,5,N2,58,N*,,N*,23,-0.36,1.32
Co,27,-1,0,N2,58,N*,,N*,23,-0.26,1.23
Ni,28,-211,5,N2,58,N*,,N*,23,-0.24,1.33
Pd,46,-211,5,N2,58,N*,,N*,23,1.44,2.66
Ru,44,-1,0,NH2*,60,H*,,NH*,24,-0.87,0.43
Mn,25,-111,4,NH2*,60,H*,,NH*,24,-0.964,0.46
Re,75,-111,4,NH2*,60,H*,,NH*,24,-0.686,0.81
Ni,28,-111,4,NH2*,60,H*,,NH*,24,-0.271,0.84
Pd,46,-111,4,NH2*,60,H*,,NH*,24,0.185,1.17
Ru,44,-111,4,NH2*,60,H*,,NH*,24,0.121,1.23
Ir,77,-111,4,NH2*,60,H*,,NH*,24,0.157,1.24
Pt,78,-111,4,NH2*,60,H*,,NH*,24,-0.022,1.38
Ru,44,-1,0,NH2*,60,H*,,NH*,24,0.16,1.46
Ni,28,-211,5,NH2*,60,H*,,NH*,24,0.375,1.62
Rh,45,-211,5,NH2*,60,H*,,NH*,24,0.288,1.66
Re,75,-211,5,NH2*,60,H*,,NH*,24,-0.426,1.67
Ru,44,-211,5,NH2*,60,H*,,NH*,24,0.278,1.75
Cu,29,-111,4,NH2*,60,H*,,NH*,24,0.522,1.79
Pt,78,-211,5,NH2*,60,H*,,NH*,24,0.87,1.81
Pd,46,-211,5,NH2*,60,H*,,NH*,24,0.72,1.95
Ir,77,-211,5,NH2*,60,H*,,NH*,24,0.296,2.09
Au,79,-111,4,NH2*,60,H*,,NH*,24,1.17,2.12
Ag,47,-111,4,NH2*,60,H*,,NH*,24,1.424,2.36
Cu,29,-211,5,NH2*,60,H*,,NH*,24,1.151,2.46
Au,79,-211,5,NH2*,60,H*,,NH*,24,1.79,2.6
Ag,47,-211,5,NH2*,60,H*,,NH*,24,1.967,3.07
Re,75,-211,5,NH3,61,H*,,NH2*,25,-2.076,-0.02
Ru,44,-211,5,NH3,61,H*,,NH2*,25,-1.392,0.3
Ir,77,-211,5,NH3,61,H*,,NH2*,25,-1.574,0.31
Ir,77,-111,4,NH3,61,H*,,NH2*,25,-0.133,0.6
Re,75,-111,4,NH3,61,H*,,NH2*,25,-0.846,0.63
Rh,45,-211,5,NH3,61,H*,,NH2*,25,-1.052,0.65
Pt,78,-111,4,NH3,61,H*,,NH2*,25,0.128,0.67
Pt,78,-211,5,NH3,61,H*,,NH2*,25,-0.96,0.69
Ni,28,-211,5,NH3,61,H*,,NH2*,25,-1.065,0.72
Ru,44,-1,0,NH3*,62,H*,,NH2*,25,-0.45,0.75
Rh,45,-111,4,NH3,61,H*,,NH2*,25,-0.2,0.92
Re,75,-211,5,NH3*,62,H*,,NH2*,25,-1.096,0.96
Ni,28,-111,4,NH3,61,H*,,NH2*,25,-0.211,1.03
Re,75,-111,4,NH3*,62,H*,,NH2*,25,-0.296,1.18
Ru,44,-1,0,NH3*,62,H*,,NH2*,25,-0.19,1.21
Ir,77,-111,4,NH3*,62,H*,,NH2*,25,0.487,1.22
Pt,78,-111,4,NH3*,62,H*,,NH2*,25,0.688,1.23
Cu,29,-211,5,NH3,61,H*,,NH2*,25,-0.149,1.24
Pd,46,-211,5,NH3,61,H*,,NH2*,25,-0.47,1.25
Ir,77,-211,5,NH3*,62,H*,,NH2*,25,-0.624,1.26
Ru,44,-211,5,NH3*,62,H*,,NH2*,25,-0.422,1.27
Ni,28,-111,4,NH3*,62,H*,,NH2*,25,0.039,1.28
Ni,28,-211,5,NH3*,62,H*,,NH2*,25,-0.445,1.34
Rh,45,-211,5,NH3*,62,H*,,NH2*,25,-0.352,1.35
Rh,45,-111,4,NH3*,62,H*,,NH2*,25,0.29,1.41
Pt,78,-211,5,NH3*,62,H*,,NH2*,25,-0.11,1.54
Cu,29,-211,5,NH3*,62,H*,,NH2*,25,0.261,1.65
Pd,46,-211,5,NH3*,62,H*,,NH2*,25,0.14,1.86
Au,79,-211,5,NH3,61,H*,,NH2*,25,0.73,1.95
Au,79,-211,5,NH3*,62,H*,,NH2*,25,1.02,2.24
Ag,47,-211,5,NH3,61,H*,,NH2*,25,0.857,2.28
Ag,47,-211,5,NH3*,62,H*,,NH2*,25,1.107,2.53
Re,75,-211,5,NO,63,N*,,O*,26,-6.715,-4.188
Re,75,-532,7,NO,63,N*,,O*,26,-6.555,-4.088
Re,75,-311,6,NO,63,N*,,O*,26,-6.405,-3.909
Re,75,-110,3,NO,63,N*,,O*,26,-6.035,-3.903
Re,75,-111,4,NO,63,N*,,O*,26,-5.805,-2.465
Ru,44,-211,5,NO,63,N*,,O*,26,-3.985,-2.025
Ru,44,-532,7,NO,63,N*,,O*,26,-3.915,-1.895
Ru,44,-311,6,NO,63,N*,,O*,26,-3.725,-1.845
Ru,44,-110,3,NO,63,N*,,O*,26,-3.465,-1.835
Co,27,-211,5,NO,63,N*,,O*,26,-3.615,-1.655
Co,27,-532,7,NO,63,N*,,O*,26,-3.635,-1.625
Co,27,-311,6,NO,63,N*,,O*,26,-3.455,-1.595
Co,27,-110,3,NO,63,N*,,O*,26,-3.015,-1.565
Rh,45,-211,5,NO,63,N*,,O*,26,-3.355,-1.515
Ni,28,-110,3,NO,63,N*,,O*,26,-2.745,-1.505
Ni,28,-211,5,NO,63,N*,,O*,26,-3.145,-1.485
Rh,45,-532,7,NO,63,N*,,O*,26,-3.415,-1.445
Ni,28,-532,7,NO,63,N*,,O*,26,-3.105,-1.435
Ni,28,-311,6,NO,63,N*,,O*,26,-2.965,-1.395
Re,75,-532,7,NO*,64,N*,,O*,26,-3.76,-1.293
Rh,45,-311,6,NO,63,N*,,O*,26,-3.135,-1.265
Rh,45,-110,3,NO,63,N*,,O*,26,-2.975,-1.265
Re,75,-110,3,NO*,64,N*,,O*,26,-3.29,-1.158
Ru,44,-111,4,NO,63,N*,,O*,26,-3.875,-0.975
Re,75,-211,5,NO*,64,N*,,O*,26,-3.48,-0.953
Co,27,-111,4,NO,63,N*,,O*,26,-3.165,-0.635
Rh,45,-111,4,NO,63,N*,,O*,26,-2.845,-0.515
Ni,28,-111,4,NO,63,N*,,O*,26,-2.765,-0.455
Re,75,-111,4,NO*,64,N*,,O*,26,-3.43,-0.09
Pd,46,-532,7,NO,63,N*,,O*,26,-1.005,-0.065
Pd,46,-211,5,NO,63,N*,,O*,26,-0.785,-0.015
Pd,46,-110,3,NO,63,N*,,O*,26,-0.815,0.015
Pt,78,-110,3,NO,63,N*,,O*,26,-0.945,0.025
Pd,46,-311,6,NO,63,N*,,O*,26,-0.595,0.035
Pt,78,-532,7,NO,63,N*,,O*,26,-1.385,0.065
Pt,78,-311,6,NO,63,N*,,O*,26,-1.325,0.105
Pt,78,-211,5,NO,63,N*,,O*,26,-1.275,0.115
Co,27,-110,3,NO*,64,N*,,O*,26,-0.99,0.46
Cu,29,-311,6,NO,63,N*,,O*,26,-0.925,0.485
Co,27,-211,5,NO*,64,N*,,O*,26,-1.46,0.5
Co,27,-311,6,NO*,64,N*,,O*,26,-1.36,0.5
Ru,44,-211,5,NO*,64,N*,,O*,26,-1.4,0.56
Co,27,-532,7,NO*,64,N*,,O*,26,-1.43,0.58
Cu,29,-110,3,NO,63,N*,,O*,26,-0.755,0.595
Ru,44,-110,3,NO*,64,N*,,O*,26,-1.02,0.61
Ni,28,-110,3,NO*,64,N*,,O*,26,-0.62,0.62
Cu,29,-211,5,NO,63,N*,,O*,26,-1.015,0.625
Cu,29,-532,7,NO,63,N*,,O*,26,-1.025,0.645
Ru,44,-311,6,NO*,64,N*,,O*,26,-1.14,0.74
Ni,28,-211,5,NO*,64,N*,,O*,26,-0.91,0.75
Ru,44,-532,7,NO*,64,N*,,O*,26,-1.26,0.76
Ni,28,-532,7,NO*,64,N*,,O*,26,-0.88,0.79
Ni,28,-311,6,NO*,64,N*,,O*,26,-0.76,0.81
Rh,45,-211,5,NO*,64,N*,,O*,26,-0.96,0.88
Rh,45,-110,3,NO*,64,N*,,O*,26,-0.71,1.0
Pd,46,-111,4,NO,63,N*,,O*,26,-0.725,1.015
Rh,45,-532,7,NO*,64,N*,,O*,26,-0.95,1.02
Rh,45,-311,6,NO*,64,N*,,O*,26,-0.77,1.1
Pt,78,-111,4,NO,63,N*,,O*,26,-0.925,1.165
Cu,29,-311,6,NO*,64,N*,,O*,26,-0.14,1.27
Cu,29,-111,4,NO,63,N*,,O*,26,-0.485,1.285
Cu,29,-110,3,NO*,64,N*,,O*,26,-0.02,1.33
Co,27,-111,4,NO*,64,N*,,O*,26,-1.18,1.35
Cu,29,-211,5,NO*,64,N*,,O*,26,-0.19,1.45
Ru,44,-111,4,NO*,64,N*,,O*,26,-1.42,1.48
Rh,45,-111,4,NO*,64,N*,,O*,26,-0.83,1.5
Cu,29,-532,7,NO*,64,N*,,O*,26,-0.15,1.52
Ni,28,-111,4,NO*,64,N*,,O*,26,-0.77,1.54
Pd,46,-110,3,NO*,64,N*,,O*,26,0.95,1.78
Pd,46,-211,5,NO*,64,N*,,O*,26,1.04,1.81
Pd,46,-532,7,NO*,64,N*,,O*,26,0.89,1.83
Pd,46,-311,6,NO*,64,N*,,O*,26,1.25,1.88
Pt,78,-110,3,NO*,64,N*,,O*,26,0.92,1.89
Pt,78,-532,7,NO*,64,N*,,O*,26,0.54,1.99
Pt,78,-211,5,NO*,64,N*,,O*,26,0.61,2.0
Cu,29,-111,4,NO*,64,N*,,O*,26,0.23,2.0
Pt,78,-311,6,NO*,64,N*,,O*,26,0.71,2.14
Ag,47,-311,6,NO,63,N*,,O*,26,1.605,2.485
Pt,78,-111,4,NO*,64,N*,,O*,26,0.46,2.55
Ag,47,-532,7,NO,63,N*,,O*,26,1.405,2.555
Ag,47,-211,5,NO,63,N*,,O*,26,1.635,2.595
Ag,47,-311,6,NO*,64,N*,,O*,26,1.76,2.64
Au,79,-311,6,NO,63,N*,,O*,26,2.315,2.705
Ag,47,-110,3,NO,63,N*,,O*,26,1.805,2.715
Au,79,-110,3,NO,63,N*,,O*,26,2.715,2.745
Ag,47,-211,5,NO*,64,N*,,O*,26,1.8,2.76
Pd,46,-111,4,NO*,64,N*,,O*,26,1.03,2.77
Ag,47,-110,3,NO*,64,N*,,O*,26,1.86,2.77
Au,79,-211,5,NO,63,N*,,O*,26,2.285,2.775
Ag,47,-532,7,NO*,64,N*,,O*,26,1.63,2.78
Au,79,-532,7,NO,63,N*,,O*,26,1.985,2.835
Au,79,-110,3,NO*,64,N*,,O*,26,2.82,2.85
Au,79,-311,6,NO*,64,N*,,O*,26,2.57,2.96
Au,79,-211,5,NO*,64,N*,,O*,26,2.54,3.03
Ag,47,-111,4,NO,63,N*,,O*,26,1.775,3.075
Au,79,-532,7,NO*,64,N*,,O*,26,2.26,3.11
Ag,47,-111,4,NO*,64,N*,,O*,26,1.82,3.12
Au,79,-111,4,NO,63,N*,,O*,26,2.195,3.555
Au,79,-111,4,NO*,64,N*,,O*,26,2.24,3.6
Ru,44,-211,5,OCH*,70,O*,,CH*,5,-0.878,1.1
Rh,45,-211,5,OCH*,70,O*,,CH*,5,-0.458,1.54
Cu,29,-211,5,OCH*,70,O*,,CH*,5,0.852,2.31
Pt,78,-211,5,OCH*,70,O*,,CH*,5,0.862,3.12
Ag,47,-211,5,OCH*,70,O*,,CH*,5,2.952,3.89
Au,79,-211,5,OCH*,70,O*,,CH*,5,3.382,4.63
Rh,45,-211,5,OCH2*,71,O*,,CH2*,6,-0.373,1.75
Pt,78,-211,5,OCH2*,71,O*,,CH2*,6,0.337,1.95
Cu,29,-211,5,OCH2*,71,O*,,CH2*,6,0.827,2.45
Pd,46,-211,5,OCH2*,71,O*,,CH2*,6,0.967,2.84
Ag,47,-211,5,OCH2*,71,O*,,CH2*,6,2.607,3.74
Rh,45,-211,5,OCH3*,74,O*,,CH3*,10,-0.378,1.31
Pt,78,-211,5,OCH3*,74,O*,,CH3*,10,0.272,1.64
Pd,46,-211,5,OCH3*,74,O*,,CH3*,10,0.682,1.8
Cu,29,-211,5,OCH3*,74,O*,,CH3*,10,0.582,1.81
Ag,47,-211,5,OCH3*,74,O*,,CH3*,10,1.632,2.34
Re,75,-211,5,OH*,77,O*,,H*,16,-0.822,0.573
Re,75,-111,4,OH*,77,O*,,H*,16,-1.327,0.6
Fe,26,-211,5,OH*,77,O*,,H*,16,-0.206,0.769
Ir,77,-211,5,OH*,77,O*,,H*,16,-0.39,0.95
Ru,44,-211,5,OH*,77,O*,,H*,16,0.056,0.955
Ni,28,-111,4,OH*,77,O*,,H*,16,-0.239,0.978
Rh,45,-111,4,OH*,77,O*,,H*,16,-0.201,1.084
Rh,45,-211,5,OH*,77,O*,,H*,16,0.153,1.094
Ru,44,-111,4,OH*,77,O*,,H*,16,-0.698,1.119
Pt,78,-111,4,OH*,77,O*,,H*,16,0.311,1.161
Ni,28,-211,5,OH*,77,O*,,H*,16,0.251,1.174
Pd,46,-111,4,OH*,77,O*,,H*,16,0.218,1.18
Pt,78,-211,5,OH*,77,O*,,H*,16,0.458,1.238
Pd,46,-211,5,OH*,77,O*,,H*,16,0.787,1.41
Cu,29,-211,5,OH*,77,O*,,H*,16,0.909,1.666
Cu,29,-111,4,OH*,77,O*,,H*,16,0.679,1.729
Au,79,-111,4,OH*,77,O*,,H*,16,1.392,2.175
Au,79,-211,5,OH*,77,O*,,H*,16,1.771,2.236
Ag,47,-211,5,OH*,77,O*,,H*,16,1.895,2.309
Ag,47,-111,4,OH*,77,O*,,H*,16,1.624,2.422
Zn,30,-1,0,OH*,77,O*,,H*,16,0.18,0.67
Zn,30,-1,0,OCH2OH*,73,HCOOH*,,H*,16,1.07,1.26
Zn,30,-1,0,OCH2OH*,73,OCH2O*,,H*,16,-0.5,1.22
Re,75,-110,3,O2,65,O*,,O*,26,-7.73,-4.5
Re,75,-532,7,O2,65,O*,,O*,26,-7.53,-4.068
Fe,26,-110,3,O2,65,O*,,O*,26,-6.214,-3.424
Re,75,-211,5,O2,65,O*,,O*,26,-7.73,-3.23
Re,75,-111,4,O2,65,O*,,O*,26,-7.03,-3.173
Re,75,-311,6,O2,65,O*,,O*,26,-7.53,-3.034
Ru,44,-110,3,O2,65,O*,,O*,26,-4.97,-2.54
Fe,26,-211,5,O2,65,O*,,O*,26,-6.19,-2.383
Co,27,-532,7,O2,65,O*,,O*,26,-5.01,-2.279
Ru,44,-532,7,O2,65,O*,,O*,26,-4.75,-2.094
Co,27,-110,3,O2,65,O*,,O*,26,-4.27,-2.043
Rh,45,-110,3,O2,65,O*,,O*,26,-3.97,-1.83
Ni,28,-532,7,O2,65,O*,,O*,26,-4.33,-1.796
Co,27,-211,5,O2,65,O*,,O*,26,-5.03,-1.745
Ir,77,-110,3,O2,65,O*,,O*,26,-3.794,-1.705
Ru,44,-211,5,O2,65,O*,,O*,26,-4.93,-1.69
Ni,28,-110,3,O2,65,O*,,O*,26,-3.71,-1.646
Ir,77,-211,5,O2,65,O*,,O*,26,-4.81,-1.624
Ru,44,-311,6,O2,65,O*,,O*,26,-4.85,-1.614
Rh,45,-532,7,O2,65,O*,,O*,26,-4.07,-1.611
Co,27,-311,6,O2,65,O*,,O*,26,-4.75,-1.561
Ru,44,-111,4,O2,65,O*,,O*,26,-4.87,-1.39
Ni,28,-211,5,O2,65,O*,,O*,26,-4.37,-1.382
Co,27,-111,4,O2,65,O*,,O*,26,-4.43,-1.327
Rh,45,-211,5,O2,65,O*,,O*,26,-4.17,-1.272
Ni,28,-311,6,O2,65,O*,,O*,26,-4.09,-1.211
Rh,45,-311,6,O2,65,O*,,O*,26,-4.03,-1.179
Ni,28,-111,4,O2,65,O*,,O*,26,-4.03,-1.043
Rh,45,-111,4,O2,65,O*,,O*,26,-3.63,-0.94
Cu,29,-110,3,O2,65,O*,,O*,26,-2.53,-0.85
Cu,29,-532,7,O2,65,O*,,O*,26,-2.85,-0.745
Cu,29,-211,5,O2,65,O*,,O*,26,-2.87,-0.557
Cu,29,-311,6,O2,65,O*,,O*,26,-2.69,-0.469
Pd,46,-110,3,O2,65,O*,,O*,26,-1.39,-0.26
Pd,46,-311,6,O2,65,O*,,O*,26,-1.35,-0.17
Pt,78,-532,7,O2,65,O*,,O*,26,-2.19,-0.15
Pd,46,-532,7,O2,65,O*,,O*,26,-1.79,-0.15
Pd,46,-211,5,O2,65,O*,,O*,26,-1.57,-0.13
Ni,28,-111,4,O2*,66,O*,,O*,26,-3.06,-0.073
Cu,29,-111,4,O2,65,O*,,O*,26,-2.59,0.01
Pt,78,-311,6,O2,65,O*,,O*,26,-2.29,0.02
Pt,78,-110,3,O2,65,O*,,O*,26,-1.73,0.03
Rh,45,-111,4,O2*,66,O*,,O*,26,-2.53,0.16
Pt,78,-211,5,O2,65,O*,,O*,26,-2.09,0.17
Ru,44,-111,4,O2*,66,O*,,O*,26,-3.29,0.19
Cu,29,-111,4,O2*,66,O*,,O*,26,-2.38,0.22
Ag,47,-110,3,O2,65,O*,,O*,26,-0.63,0.53
Ag,47,-532,7,O2,65,O*,,O*,26,-0.97,0.54
Ag,47,-311,6,O2,65,O*,,O*,26,-0.61,0.59
Pd,46,-111,4,O2,65,O*,,O*,26,-1.63,0.61
Ag,47,-211,5,O2,65,O*,,O*,26,-0.51,0.61
Pt,78,-111,4,O2,65,O*,,O*,26,-1.49,0.62
Pt,78,-111,4,O2*,66,O*,,O*,26,-1.32,0.79
Ag,47,-111,4,O2*,66,O*,,O*,26,-1.0,0.88
Pd,46,-111,4,O2*,66,O*,,O*,26,-1.19,1.05
Ru,44,-211,5,OCH*,70,CH*,,O*,26,-0.878,1.092
Ag,47,-111,4,O2,65,O*,,O*,26,-0.63,1.25
Rh,45,-211,5,OCH3*,74,CH3*,,O*,26,-0.378,1.302
Au,79,-110,3,O2,65,O*,,O*,26,0.47,1.33
Au,79,-311,6,O2,65,O*,,O*,26,0.47,1.36
Au,79,-532,7,O2,65,O*,,O*,26,0.19,1.44
Au,79,-211,5,O2,65,O*,,O*,26,0.49,1.45
Rh,45,-211,5,OCH*,70,CH*,,O*,26,-0.458,1.532
Pt,78,-211,5,OCH3*,74,CH3*,,O*,26,0.272,1.632
Rh,45,-211,5,OCH2*,71,CH2*,,O*,26,-0.373,1.737
Pd,46,-211,5,OCH3*,74,CH3*,,O*,26,0.682,1.792
Cu,29,-211,5,OCH3*,74,CH3*,,O*,26,0.582,1.802
Pt,78,-211,5,OCH2*,71,CH2*,,O*,26,0.337,1.937
Cu,29,-211,5,OCH*,70,CH*,,O*,26,0.852,2.302
Ag,47,-211,5,OCH3*,74,CH3*,,O*,26,1.632,2.332
Cu,29,-211,5,OCH2*,71,CH2*,,O*,26,0.827,2.437
Au,79,-111,4,O2,65,O*,,O*,26,0.49,2.49
Pd,46,-211,5,OCH2*,71,CH2*,,O*,26,0.967,2.827
Pt,78,-211,5,OCH*,70,CH*,,O*,26,0.862,3.112
Ag,47,-211,5,OCH2*,71,CH2*,,O*,26,2.607,3.727
Ag,47,-211,5,OCH*,70,CH*,,O*,26,2.952,3.882
Au,79,-211,5,OCH*,70,CH*,,O*,26,3.382,4.622
Zn,30,-1,0,OCH2OH*,73,CH2O*,,OH*,27,-0.33,0.55
Cu,29,-211,5,OCHCHO*,76,CHO*,,CHO*,11,-1.513,0.564
Cu,29,-211,5,OCCO*,69,CO*,,CO*,12,1.164,1.546
Cu,29,-211,5,OCCHO*,68,CO*,,CHO*,11,0.115,0.675
Cu,29,-211,5,OCHCH2O*,75,CH2O*,,CHO*,11,-1.19,0.374
Cu,29,-211,5,OCH2CH2O*,72,CH2O*,,CH2O*,9,-1.265,0.203
Cu,29,-211,5,OCCH2O*,67,CO*,,CH2O*,9,0.13,0.355